3-[5-chloro-6-(1-pyrimidin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoic acid

C16H14ClN3O4 — CID 121415058

IUPAC3-[5-chloro-6-(1-pyrimidin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoic acid
SMILESCC(Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ncccn1
InChIInChI=1S/C16H14ClN3O4/c1-9(16-18-5-2-6-19-16)23-14-8-13-10(7-11(14)17)12(20-24-13)3-4-15(21)22/h2,5-9H,3-4H2,1H3,(H,21,22)
InChIKeyGTJCHNMNRHLIAV-UHFFFAOYSA-N
MW347.76 g/mol
LogP3.43
Rot. Bonds6

About 3-[5-chloro-6-(1-pyrimidin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoic acid

3-[5-chloro-6-(1-pyrimidin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoic acid (PubChem CID 121415058) has the molecular formula C16H14ClN3O4 and a molecular weight of 347.76 g/mol. Its IUPAC name is 3-[5-chloro-6-(1-pyrimidin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-6-(1-pyrimidin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoic acid
PubChem CID121415058
Molecular FormulaC16H14ClN3O4
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC Name3-[5-chloro-6-(1-pyrimidin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoic acid
SMILESCC(Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ncccn1
InChIInChI=1S/C16H14ClN3O4/c1-9(16-18-5-2-6-19-16)23-14-8-13-10(7-11(14)17)12(20-24-13)3-4-15(21)22/h2,5-9H,3-4H2,1H3,(H,21,22)
InChIKeyGTJCHNMNRHLIAV-UHFFFAOYSA-N
XLogP3.43
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-pyrimidin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 160836574
3-[5-chloro-6-[(1R)-1-(2-methyl-1,3-oxazol-5-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 121415199
3-[5-chloro-6-[(1S)-1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 121415171
3-[5-chloro-6-[(1S)-1-(5-methylpyrimidin-2-yl)butoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 135139150
3-[5-chloro-6-[(1R)-1-(5-methylpyrimidin-2-yl)propoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 121415059
N-benzyl-4-phenylbutan-1-amine;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 161496347
3-[5-chloro-6-[(1R)-1-(1-ethylpyrazol-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 121415117
ethyl 3-[5-chloro-6-(1-pyridin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoate
CID 175049875
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1S)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 159989278
2-amino-2-ethylpropane-1,3-diol;3-[5-chloro-6-[1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 145102682
3-[5-chloro-6-[(6-methylpyridazin-3-yl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 121415162
3-[5-chloro-6-[(5-chloro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 121415137

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-(1-pyrimidin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-6-(1-pyrimidin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoic acid (CID 121415058) is 3-[5-chloro-6-(1-pyrimidin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-6-(1-pyrimidin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-6-(1-pyrimidin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoic acid is CC(Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ncccn1.
What is the InChIKey of 3-[5-chloro-6-(1-pyrimidin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoic acid?
The InChIKey is GTJCHNMNRHLIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4/c1-9(16-18-5-2-6-19-16)23-14-8-13-10(7-11(14)17)12(20-24-13)3-4-15(21)22/h2,5-9H,3-4H2,1H3,(H,21,22).
What are the key properties of 3-[5-chloro-6-(1-pyrimidin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoic acid?
3-[5-chloro-6-(1-pyrimidin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoic acid has a molecular weight of 347.76 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-(1-pyrimidin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 121415058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).